Synthetic Datasets for Machine Learning on Spatio-Temporal Graphs using PDEs

Many physical processes can be expressed through partial differential equations (PDEs). Real-world measurements of such processes are often collected at irregularly distributed points in space, which can be effectively represented as graphs; however, there are currently only a few existing datasets. Our work aims to make advancements in the field of PDE-modeling accessible to the temporal graph machine learning community, while addressing the data scarcity problem, by creating and utilizing datasets based on PDEs. In this work, we create and use synthetic datasets based on PDEs to support spatio-temporal graph modeling in machine learning for different applications. More precisely, we showcase three equations to model different types of disasters and hazards in the fields of epidemiology, atmospheric particles, and tsunami waves. Further, we show how such created datasets can be used by benchmarking several machine learning models on the epidemiological dataset. Additionally, we show how pre-training on this dataset can improve model performance on real-world epidemiological data. The presented methods enable others to create datasets and benchmarks customized to individual requirements. The source code for our methodology and the three created datasets can be found on https://github.com/github-usr-ano/Temporal_Graph_Data_PDEs.

Ensuring Medical AI Safety: Explainable AI-Driven Detection and Mitigation of Spurious Model Behavior and Associated Data

Deep neural networks are increasingly employed in high-stakes medical applications, despite their tendency for shortcut learning in the presence of spurious correlations, which can have potentially fatal consequences in practice. Detecting and mitigating shortcut behavior is a challenging task that often requires significant labeling efforts from domain experts. To alleviate this problem, we introduce a semi-automated framework for the identification of spurious behavior from both data and model perspective by leveraging insights from eXplainable Artificial Intelligence (XAI). This allows the retrieval of spurious data points and the detection of model circuits that encode the associated prediction rules. Moreover, we demonstrate how these shortcut encodings can be used for XAI-based sample- and pixel-level data annotation, providing valuable information for bias mitigation methods to unlearn the undesired shortcut behavior. We show the applicability of our framework using four medical datasets across two modalities, featuring controlled and real-world spurious correlations caused by data artifacts. We successfully identify and mitigate these biases in VGG16, ResNet50, and contemporary Vision Transformer models, ultimately increasing their robustness and applicability for real-world medical tasks.

Mechanistic understanding and validation of large AI models with SemanticLens

Unlike human-engineered systems such as aeroplanes, where each component's role and dependencies are well understood, the inner workings of AI models remain largely opaque, hindering verifiability and undermining trust. This paper introduces SemanticLens, a universal explanation method for neural networks that maps hidden knowledge encoded by components (e.g., individual neurons) into the semantically structured, multimodal space of a foundation model such as CLIP. In this space, unique operations become possible, including (i) textual search to identify neurons encoding specific concepts, (ii) systematic analysis and comparison of model representations, (iii) automated labelling of neurons and explanation of their functional roles, and (iv) audits to validate decision-making against requirements. Fully scalable and operating without human input, SemanticLens is shown to be effective for debugging and validation, summarizing model knowledge, aligning reasoning with expectations (e.g., adherence to the ABCDE-rule in melanoma classification), and detecting components tied to spurious correlations and their associated training data. By enabling component-level understanding and validation, the proposed approach helps bridge the "trust gap" between AI models and traditional engineered systems. We provide code for SemanticLens on https://github.com/jim-berend/semanticlens and a demo on https://semanticlens.hhi-research-insights.eu.

Opportunities and limitations of explaining quantum machine learning

A common trait of many machine learning models is that it is often difficult to understand and explain what caused the model to produce the given output. While the explainability of neural networks has been an active field of research in the last years, comparably little is known for quantum machine learning models. Despite a few recent works analyzing some specific aspects of explainability, as of now there is no clear big picture perspective as to what can be expected from quantum learning models in terms of explainability. In this work, we address this issue by identifying promising research avenues in this direction and lining out the expected future results. We additionally propose two explanation methods designed specifically for quantum machine learning models, as first of their kind to the best of our knowledge. Next to our pre-view of the field, we compare both existing and novel methods to explain the predictions of quantum learning models. By studying explainability in quantum machine learning, we can contribute to the sustainable development of the field, preventing trust issues in the future.

Beyond Scalars: Concept-Based Alignment Analysis in Vision Transformers

Vision transformers (ViTs) can be trained using various learning paradigms, from fully supervised to self-supervised. Diverse training protocols often result in significantly different feature spaces, which are usually compared through alignment analysis. However, current alignment measures quantify this relationship in terms of a single scalar value, obscuring the distinctions between common and unique features in pairs of representations that share the same scalar alignment. We address this limitation by combining alignment analysis with concept discovery, which enables a breakdown of alignment into single concepts encoded in feature space. This fine-grained comparison reveals both universal and unique concepts across different representations, as well as the internal structure of concepts within each of them. Our methodological contributions address two key prerequisites for concept-based alignment: 1) For a description of the representation in terms of concepts that faithfully capture the geometry of the feature space, we define concepts as the most general structure they can possibly form - arbitrary manifolds, allowing hidden features to be described by their proximity to these manifolds. 2) To measure distances between concept proximity scores of two representations, we use a generalized Rand index and partition it for alignment between pairs of concepts. We confirm the superiority of our novel concept definition for alignment analysis over existing linear baselines in a sanity check. The concept-based alignment analysis of representations from four different ViTs reveals that increased supervision correlates with a reduction in the semantic structure of learned representations.

Optimizing Federated Learning by Entropy-Based Client Selection

Deep learning is an emerging field revolutionizing various industries, including natural language processing, computer vision, and many more. These domains typically require an extensive amount of data for optimal performance, potentially utilizing huge centralized data repositories. However, such centralization could raise privacy issues concerning the storage of sensitive data. To address this issue, federated learning was developed. It is a newly distributed learning technique that enables to collaboratively train a deep learning model on decentralized devices, referred to as clients, without compromising their data privacy. Traditional federated learning methods often suffer from severe performance degradation when the data distribution among clients differs significantly. This becomes especially problematic in the case of label distribution skew, where the distribution of labels varies across clients. To address this, a novel method called FedEntOpt is proposed. FedEntOpt is designed to mitigate performance issues caused by label distribution skew by maximizing the entropy of the global label distribution of the selected client subset in each federated learning round. This ensures that the aggregated model parameters from the clients were exhibited to data from all available labels, which improves the accuracy of the global model. Extensive experiments on several benchmark datasets show that the proposed method outperforms several state-of-the-art algorithms by up to 6% in classification accuracy, demonstrating robust and superior performance, particularly under low participation rates. In addition, it offers the flexibility to be combined with them, enhancing their performance by over 40%.

Spatial Shortcuts in Graph Neural Controlled Differential Equations

We incorporate prior graph topology information into a Neural Controlled Differential Equation (NCDE) to predict the future states of a dynamical system defined on a graph. The informed NCDE infers the future dynamics at the vertices of simulated advection data on graph edges with a known causal graph, observed only at vertices during training. We investigate different positions in the model architecture to inform the NCDE with graph information and identify an outer position between hidden state and control as theoretically and empirically favorable. Our such informed NCDE requires fewer parameters to reach a lower Mean Absolute Error (MAE) compared to previous methods that do not incorporate additional graph topology information.

Quanda: An Interpretability Toolkit for Training Data Attribution Evaluation and Beyond

In recent years, training data attribution (TDA) methods have emerged as a promising direction for the interpretability of neural networks. While research around TDA is thriving, limited effort has been dedicated to the evaluation of attributions. Similar to the development of evaluation metrics for traditional feature attribution approaches, several standalone metrics have been proposed to evaluate the quality of TDA methods across various contexts. However, the lack of a unified framework that allows for systematic comparison limits trust in TDA methods and stunts their widespread adoption. To address this research gap, we introduce Quanda, a Python toolkit designed to facilitate the evaluation of TDA methods. Beyond offering a comprehensive set of evaluation metrics, Quanda provides a uniform interface for seamless integration with existing TDA implementations across different repositories, thus enabling systematic benchmarking. The toolkit is user-friendly, thoroughly tested, well-documented, and available as an open-source library on PyPi and under https://github.com/dilyabareeva/quanda.

Synthetic Generation of Dermatoscopic Images with GAN and Closed-Form Factorization

In the realm of dermatological diagnoses, where the analysis of dermatoscopic and microscopic skin lesion images is pivotal for the accurate and early detection of various medical conditions, the costs associated with creating diverse and high-quality annotated datasets have hampered the accuracy and generalizability of machine learning models. We propose an innovative unsupervised augmentation solution that harnesses Generative Adversarial Network (GAN) based models and associated techniques over their latent space to generate controlled semiautomatically-discovered semantic variations in dermatoscopic images. We created synthetic images to incorporate the semantic variations and augmented the training data with these images. With this approach, we were able to increase the performance of machine learning models and set a new benchmark amongst non-ensemble based models in skin lesion classification on the HAM10000 dataset; and used the observed analytics and generated models for detailed studies on model explainability, affirming the effectiveness of our solution.

XAI-guided Insulator Anomaly Detection for Imbalanced Datasets

Power grids serve as a vital component in numerous industries, seamlessly delivering electrical energy to industrial processes and technologies, making their safe and reliable operation indispensable. However, powerlines can be hard to inspect due to difficult terrain or harsh climatic conditions. Therefore, unmanned aerial vehicles are increasingly deployed to inspect powerlines, resulting in a substantial stream of visual data which requires swift and accurate processing. Deep learning methods have become widely popular for this task, proving to be a valuable asset in fault detection. In particular, the detection of insulator defects is crucial for predicting powerline failures, since their malfunction can lead to transmission disruptions. It is therefore of great interest to continuously maintain and rigorously inspect insulator components. In this work we propose a novel pipeline to tackle this task. We utilize state-of-the-art object detection to detect and subsequently classify individual insulator anomalies. Our approach addresses dataset challenges such as imbalance and motion-blurred images through a fine-tuning methodology which allows us to alter the classification focus of the model by increasing the classification accuracy of anomalous insulators. In addition, we employ explainable-AI tools for precise localization and explanation of anomalies. This proposed method contributes to the field of anomaly detection, particularly vision-based industrial inspection and predictive maintenance. We significantly improve defect detection accuracy by up to 13%, while also offering a detailed analysis of model mis-classifications and localization quality, showcasing the potential of our method on real-world data.